1,3-benzodioxol-5-yl 3-phenoxybenzoate

C20H14O5 — CID 4565190

IUPAC1,3-benzodioxol-5-yl 3-phenoxybenzoate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H14O5/c21-20(25-17-9-10-18-19(12-17)23-13-22-18)14-5-4-8-16(11-14)24-15-6-2-1-3-7-15/h1-12H,13H2
InChIKeyPYJRQWOSZVLUBT-UHFFFAOYSA-N
MW334.33 g/mol
LogP4.43
Rot. Bonds4

About 1,3-benzodioxol-5-yl 3-phenoxybenzoate

1,3-benzodioxol-5-yl 3-phenoxybenzoate (PubChem CID 4565190) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-phenoxybenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-phenoxybenzoate
PubChem CID4565190
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name1,3-benzodioxol-5-yl 3-phenoxybenzoate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H14O5/c21-20(25-17-9-10-18-19(12-17)23-13-22-18)14-5-4-8-16(11-14)24-15-6-2-1-3-7-15/h1-12H,13H2
InChIKeyPYJRQWOSZVLUBT-UHFFFAOYSA-N
XLogP4.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39115018
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
CID 8777258
(4-bromophenyl) 3-phenoxybenzoate
CID 7900834
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39112732
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
CID 15480866
1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
CID 17443994
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one
CID 7947642
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2561414

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-phenoxybenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-phenoxybenzoate (CID 4565190) is 1,3-benzodioxol-5-yl 3-phenoxybenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-phenoxybenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-phenoxybenzoate is O=C(Oc1ccc2c(c1)OCO2)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-phenoxybenzoate?
The InChIKey is PYJRQWOSZVLUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5/c21-20(25-17-9-10-18-19(12-17)23-13-22-18)14-5-4-8-16(11-14)24-15-6-2-1-3-7-15/h1-12H,13H2.
What are the key properties of 1,3-benzodioxol-5-yl 3-phenoxybenzoate?
1,3-benzodioxol-5-yl 3-phenoxybenzoate has a molecular weight of 334.33 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-phenoxybenzoate is sourced from PubChem (CID 4565190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).